N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide

C14H15ClN2O4S — CID 6989973

IUPACN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NC[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H15ClN2O4S/c15-12-3-4-14(13(7-12)17(18)19)22(20,21)16-8-11-6-9-1-2-10(11)5-9/h1-4,7,9-11,16H,5-6,8H2/t9-,10-,11-/m0/s1
InChIKeySWYQDWZKIYFLGR-DCAQKATOSA-N
MW342.80 g/mol
LogP2.74
Rot. Bonds5

About N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide (PubChem CID 6989973) has the molecular formula C14H15ClN2O4S and a molecular weight of 342.80 g/mol. Its IUPAC name is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide
PubChem CID6989973
Molecular FormulaC14H15ClN2O4S
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC NameN-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NC[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H15ClN2O4S/c15-12-3-4-14(13(7-12)17(18)19)22(20,21)16-8-11-6-9-1-2-10(11)5-9/h1-4,7,9-11,16H,5-6,8H2/t9-,10-,11-/m0/s1
InChIKeySWYQDWZKIYFLGR-DCAQKATOSA-N
XLogP2.74
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminocyclopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43596895
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
4-chloro-N-cyclopropyl-2-nitrobenzenesulfonamide
CID 5188456
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-methylbenzenesulfonamide
CID 4680365
4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62665331
N-(3-aminocyclobutyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43597678
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-fluoro-6-nitroaniline
CID 81310336
4-chloro-N-cyclopentyloxy-2-nitrobenzenesulfonamide
CID 83228765
4-chloro-2-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 4227983
4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994560
N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide
CID 61037370
4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686245

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide?
The IUPAC name of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide (CID 6989973) is N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NC[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide?
The InChIKey is SWYQDWZKIYFLGR-DCAQKATOSA-N. The full InChI is InChI=1S/C14H15ClN2O4S/c15-12-3-4-14(13(7-12)17(18)19)22(20,21)16-8-11-6-9-1-2-10(11)5-9/h1-4,7,9-11,16H,5-6,8H2/t9-,10-,11-/m0/s1.
What are the key properties of N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide?
N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide has a molecular weight of 342.80 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-chloro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 6989973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).